Table 1.
nf | SA / kB | σ A | SB / KB | SM / kB | SD / kB | n | ||
---|---|---|---|---|---|---|---|---|
N = 99 SSCAN = 0.987726 (5) | ||||||||
500 | 0.99294 (2) | 0.01030 (3) | 0.9826 (1) | 0.98243 (6) | 0.98775 (5) | 0.98769 (4) | 0.98773 (5) | 250000 |
5000 | 0.98826 (2) | 0.00324 (3) | 0.98722 (5) | 0.98722 (3) | 0.98774 (3) | 0.98774 (2) | 0.98774 (3) | 25000 |
50000 | 0.98777 (2) | 0.00101 (3) | 0.98767 (4) | 0.98767 (2) | 0.98772 (2) | 0.98772 (2) | 0.98772 (3) | 2500 |
S HS | 0.98994 (1) | 0.00507 (1) | 0.9856 (2) | 0.9874 (1) | 0.9878 (1) | 0.9887 (1) | 0.98817 (5) | 250000 |
S TI | 0.987727 (3) | 0.987727 (3) | 0.987727 (3) | 0.987727 (3) | 0.987727 (3) | 0.987727 (3) | ||
S series | 0.987730 (3) | 0.987730 (3) | 0.987730 (3) | 0.987730 (3) | 0.987730 (3) | 0.987730 (3) | ||
N = 399 SSCAN = 0.97567 (4) | ||||||||
500 | 0.98138 (6) | 0.00540 (5) | 0.9710 (5) | 0.9697 (2) | 0.9762 (3) | 0.9756 (1) | 0.9759 (3) | 9500 |
5000 | 0.97625 (4) | 0.00170 (5) | 0.9751 (1) | 0.97509 (8) | 0.97567 (5) | 0.97567 (5) | 0.97567 (5) | 2000 |
50000 | 0.97568 (4) | 0.00053 (5) | 0.97557 (7) | 0.97557 (5) | 0.97563 (4) | 0.97563 (4) | 0.97563 (5) | 225 |
S HS | 0.98141 (5) | 0.00335 (5) | 0.9743 (5) | 0.9769 (3) | 0.9779 (3) | 0.9792 (2) | 0.9782 (2) | 5500 |
S TI | 0.975655 (8) | 0.975655 (8) | 0.975655 (8) | 0.975655 (8) | 0.975655 (8) | 0.975655 (8) | ||
S series | 0.975652(1) | 0.975652 (1) | 0.975652 (1) | 0.975652 (1) | 0.975652 (1) | 0.975652 (1) |
For SAWs, F/kBT = −S/kB (equation (8)), therefore, an upper bound for F becomes a lower bound for S and vise versa. The results were obtained from n reconstructions of a straight chain. SA (equations (15) and (21)) is an upper bound, and σA is its fluctuation (equations (17) and (23)). SB (equations (25) and (26)) and its Gaussian approximation, (equation (30)) are lower bounds, and their averages with SA are denoted SM (equation (27)) and (equation (30)), respectively. SD (equation (33)) is an exact entropy functional. nf is related to the number of MC steps per bond. The results for STI were obtained by thermodynamic integration, and those for Sscan (equation (13)) by the scanning method (f=5) in Meirovitch, 1985a. The results for Sseries were obtained by a series expansion formula (equation (20) of White and Meirovitch, 2005), and those for SHS (equations (15) and (16)) by the HS method (f=8). The statistical error is defined by parentheses: 1.00(3) = 1.00 ± 0.03.